2-chloro-5-methylhepta-1,5-diene

C8H13Cl — CID 123504902

IUPAC2-chloro-5-methylhepta-1,5-diene
SMILESC=C(Cl)CCC(C)=CC
InChIInChI=1S/C8H13Cl/c1-4-7(2)5-6-8(3)9/h4H,3,5-6H2,1-2H3
InChIKeyHKCQBTZTUQOWIY-UHFFFAOYSA-N
MW144.64 g/mol
LogP3.49
Rot. Bonds3

About 2-chloro-5-methylhepta-1,5-diene

2-chloro-5-methylhepta-1,5-diene (PubChem CID 123504902) has the molecular formula C8H13Cl and a molecular weight of 144.64 g/mol. Its IUPAC name is 2-chloro-5-methylhepta-1,5-diene.

Molecular Properties

Compound Name2-chloro-5-methylhepta-1,5-diene
PubChem CID123504902
Molecular FormulaC8H13Cl
Molecular Weight144.64 g/mol
Exact Mass144.07
IUPAC Name2-chloro-5-methylhepta-1,5-diene
SMILESC=C(Cl)CCC(C)=CC
InChIInChI=1S/C8H13Cl/c1-4-7(2)5-6-8(3)9/h4H,3,5-6H2,1-2H3
InChIKeyHKCQBTZTUQOWIY-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-5-methylhepta-1,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2,5-dimethylhepta-1,5-diene;ethane;propane
CID 144526797
(Z)-8,8,8-trifluoro-3-methyl-6-methylideneoct-2-ene
CID 156532361
(5E)-2-chloro-5-methoxyhepta-1,5-diene
CID 89128286
(Z)-3-methylpent-3-en-1-ol
CID 12576400
5-methylhepta-1,5-diene
CID 54049787
(4E,8E)-4,5,8-trimethyldeca-1,4,8-triene
CID 20598416
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
ethane;(5Z)-5-methylhepta-1,5-diene
CID 142997772
3-methyl-5-methylidenenon-2-ene
CID 86209707
(3E,6E)-2,3,4,6-tetramethylocta-1,3,6-triene
CID 20695183
5-methylhept-5-en-2-imine
CID 123766869
(Z)-5-ethylidene-3-methyloct-2-ene
CID 143683733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylhepta-1,5-diene?
The IUPAC name of 2-chloro-5-methylhepta-1,5-diene (CID 123504902) is 2-chloro-5-methylhepta-1,5-diene.
What is the SMILES notation for 2-chloro-5-methylhepta-1,5-diene?
The canonical SMILES for 2-chloro-5-methylhepta-1,5-diene is C=C(Cl)CCC(C)=CC.
What is the InChIKey of 2-chloro-5-methylhepta-1,5-diene?
The InChIKey is HKCQBTZTUQOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13Cl/c1-4-7(2)5-6-8(3)9/h4H,3,5-6H2,1-2H3.
What are the key properties of 2-chloro-5-methylhepta-1,5-diene?
2-chloro-5-methylhepta-1,5-diene has a molecular weight of 144.64 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylhepta-1,5-diene is sourced from PubChem (CID 123504902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).